Information card for entry 4088160

Structure parameters

• Formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• Calculated formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• Title of publication: Structural, Computational, and Spectroscopic Investigation of [Pd(κ3-1,1′-bis(di-tert-butylphosphino)ferrocenediyl)X]+ (X = Cl, Br, I) Compounds
• Authors of publication: Blass, Brittany L.; Hernández Sánchez, Raúl; Decker, Victoria A.; Robinson, Michael J.; Piro, Nicholas A.; Kassel, W. Scott; Diaconescu, Paula L.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 462
• a: 14.1901 ± 0.0012 Å
• b: 20.0407 ± 0.0014 Å
• c: 18.7448 ± 0.0016 Å
• α: 90°
• β: 91.629 ± 0.003°
• γ: 90°
• Cell volume: 5328.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No